pyrifenox_Z_CONF51_octanol

Title:	pyrifenox_Z_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212857
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF51_octanol
Cl	-0.886938	0.163793	-2.310465
Cl	-5.310893	-0.950384	0.510198
O	0.875848	-2.049846	-0.346227
N	1.442038	-0.855484	-0.020798
N	4.449359	2.118820	-0.757806
C	1.066959	1.396245	0.696060
C	0.593337	0.022277	0.317751
C	-0.867856	-0.224256	0.358824
C	2.552029	1.562047	0.599931
C	-1.641478	-0.182985	-0.795004
C	-1.501573	-0.496516	1.564807
C	3.396203	1.246915	1.655901
C	3.141252	1.995374	-0.581858
C	-3.008601	-0.400816	-0.764255
C	-2.866370	-0.724738	1.626069
C	-3.605555	-0.673196	0.456022
C	4.765424	1.373780	1.486599
C	5.242756	1.807904	0.259756
C	1.875642	-2.957578	-0.764673
H	0.557962	2.118949	0.050309
H	0.718193	1.616383	1.709784
H	-0.918372	-0.538130	2.475701
H	2.988936	0.905474	2.600070
H	2.515003	2.255759	-1.430222
H	-3.593012	-0.362208	-1.672794
H	-3.339697	-0.941415	2.573275
H	5.453589	1.137269	2.286641
H	6.309241	1.909769	0.092878
H	2.608946	-3.148789	0.022543
H	2.395588	-2.608071	-1.659677
H	1.360032	-3.887074	-0.998300

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.728065
Cl2	C16	1.728568
O3	C19	1.413741
O3	N4	1.361241
N4	C7	1.267033
N5	C18	1.327245
N5	C13	1.325647
C6	C7	1.501740
C6	C9	1.497386
C6	H20	1.094702
C6	H21	1.094411
C7	C8	1.482414
C8	C10	1.389789
C8	C11	1.389287
C9	C13	1.389813
C9	C12	1.388168
C10	C14	1.384710
C11	C15	1.385103
C11	H22	1.082397
C12	C17	1.385469
C12	H23	1.083468
C13	H24	1.086144
C14	C16	1.385504
C14	H25	1.080958
C15	C16	1.384941
C15	H26	1.080827
C17	C18	1.386165
C17	H27	1.081469
C18	H28	1.084258
C19	H29	1.092706
C19	H30	1.092489
C19	H31	1.088301

Solvation input


CPCM Dielectric	-0.02161063Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86328743	Eh
Nuclear Repulsion	1587.90054479	Eh
Electronic Energy	-3233.76383222	Eh
One Electron Energy	-5411.83510169	Eh
Two Electron Energy	2178.07126947	Eh
Potential Energy	-3287.33100168	Eh
Kinetic Energy	1641.46771426	Eh
Virial Ratio	2.00267783
Dispersion correction	-0.014667610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.25535	-24.60817	-0.35283
y	-0.42696	0.03121	-0.39575
z	8.10386	-6.34656	1.75731
μ [Debye]			4.66558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86328743	Eh
Final Single Point Energy	-1645.87795504
CPCM Dielectric	-0.02161063	Eh
Nuclear Repulsion	1587.90054479	Eh
Dispersion correction	-0.014667610	Eh

Report data

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